N-butyl-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide

C14H22N2O4S2 — CID 7216461

IUPACN-butyl-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C14H22N2O4S2/c1-2-3-10-15-22(19,20)14-8-6-13(7-9-14)16-11-4-5-12-21(16,17)18/h6-9,15H,2-5,10-12H2,1H3
InChIKeyDFQNFOUOPHGWDS-UHFFFAOYSA-N
MW346.47 g/mol
LogP1.70
Rot. Bonds6

About N-butyl-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide

N-butyl-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide (PubChem CID 7216461) has the molecular formula C14H22N2O4S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is N-butyl-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
PubChem CID7216461
Molecular FormulaC14H22N2O4S2
Molecular Weight346.47 g/mol
Exact Mass346.10
IUPAC NameN-butyl-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C14H22N2O4S2/c1-2-3-10-15-22(19,20)14-8-6-13(7-9-14)16-11-4-5-12-21(16,17)18/h6-9,15H,2-5,10-12H2,1H3
InChIKeyDFQNFOUOPHGWDS-UHFFFAOYSA-N
XLogP1.70
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
The IUPAC name of N-butyl-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide (CID 7216461) is N-butyl-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-butyl-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
The canonical SMILES for N-butyl-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide is CCCCNS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of N-butyl-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
The InChIKey is DFQNFOUOPHGWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S2/c1-2-3-10-15-22(19,20)14-8-6-13(7-9-14)16-11-4-5-12-21(16,17)18/h6-9,15H,2-5,10-12H2,1H3.
What are the key properties of N-butyl-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide?
N-butyl-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide has a molecular weight of 346.47 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide is sourced from PubChem (CID 7216461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).